BioLiP

PDB

BioLiP

PDB CCD ID:

65W

Number of entries in BioLiP:

Chemical formula:

C20 H18 O3

InChI:

InChI=1S/C20H18O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,1-2H3,(H,21,22)

InChIKey:

JTWKEZBNKHBDAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C(C)(C)Oc1ccc(cc1)c3c2ccccc2ccc3)O
OpenEye OEToolkits 2.0.4	CC(C)(C(=O)O)Oc1ccc(cc1)c2cccc3c2cccc3
CACTVS 3.385	CC(C)(Oc1ccc(cc1)c2cccc3ccccc23)C(O)=O

Name:

2-methyl-2-[4-(naphthalen-1-yl)phenoxy]propanoic acid

ChEMBL:

CHEMBL1600564

ZINC:

ZINC000001567038

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).